[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C22H26F2N6O2 — CID 19584705

IUPAC[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(-c4ccc(OC(F)F)cc4)n[nH]3)CC2)c(C)n1
InChIInChI=1S/C22H26F2N6O2/c1-3-30-14-17(15(2)27-30)13-28-8-10-29(11-9-28)21(31)20-12-19(25-26-20)16-4-6-18(7-5-16)32-22(23)24/h4-7,12,14,22H,3,8-11,13H2,1-2H3,(H,25,26)
InChIKeyWOTOIHJCOAOGRY-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.16
Rot. Bonds7

About [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19584705) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19584705
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(-c4ccc(OC(F)F)cc4)n[nH]3)CC2)c(C)n1
InChIInChI=1S/C22H26F2N6O2/c1-3-30-14-17(15(2)27-30)13-28-8-10-29(11-9-28)21(31)20-12-19(25-26-20)16-4-6-18(7-5-16)32-22(23)24/h4-7,12,14,22H,3,8-11,13H2,1-2H3,(H,25,26)
InChIKeyWOTOIHJCOAOGRY-UHFFFAOYSA-N
XLogP3.16
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19584705) is [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3cc(-c4ccc(OC(F)F)cc4)n[nH]3)CC2)c(C)n1.
What is the InChIKey of [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is WOTOIHJCOAOGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-3-30-14-17(15(2)27-30)13-28-8-10-29(11-9-28)21(31)20-12-19(25-26-20)16-4-6-18(7-5-16)32-22(23)24/h4-7,12,14,22H,3,8-11,13H2,1-2H3,(H,25,26).
What are the key properties of [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 444.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19584705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).